Electronic Structure Studies of Magnetic Donor-Acceptor Biradical Systems Related to Molecular Electronics

无机化学、生物无机化学和金属有机化学项目的这一奖项支持新墨西哥大学的马丁·L·柯克教授通过光谱和磁学相结合的方法研究与分子电子应用相关的给体-受体(D-A)和D-桥-A双自由基的电子结构。D-A系统是光致电子转移过程中产生的电荷分离态的基态类似物，与包括分子整流器和自旋电子器件在内的各种磁性电子传输管道直接相关。重点是利用D-A双自由基来促进强施主-受主电子耦合和铁磁交换作用。主要目标是：(1)了解激发态对施主-受体双自由基电子结构的贡献，(2)确定HAB的大小作为桥片段的函数，并评估D-A双自由基作为PET、分子电子传输和分子接收系统中关键组分的潜力，以及(3)探索价离域程度在高自旋、混价、价互变的金属有机体系中的作用。这些体系具有混价配体，表现出价间配体到配体之间的电荷转移，并将为理解金属-有机管道中高效的、远程的电子转移现象提供基础。这项提议的目的和目的将有助于更详细地理解复杂的D-A键相互作用，这将有助于设计多功能超分子系统，这些系统可能在磁性、光活性、导电、电活性、可开关和自旋电子器件中发挥重要组件的作用。新墨西哥州州立大学代表着广泛的文化和背景，少数民族学生占学生总数的49.3%。新墨西哥州大学的无机组招收和保留了比例较高的少数群体和代表性不足的学生。光谱学、磁学、合成和理论的结合为本科生、研究生和博士后提供了丰富的学习和培训经验。与LosAlamos(LANL)的互动使学生接触到专门的设施和替代的研究环境，从而增强了学习和培训的潜力。

This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports research by Professor Martin L. Kirk at the University of New Mexico to study the electronic structure of donor-acceptor (D-A) and D-bridge-A biradicals related to molecular electronic applications through a combined spectroscopic and magnetic approach. The D-A systems are ground state analogues of the charge separated state generated in photoinduced electron transfer processes, and have direct relevance to various magnetic electron transport conduits, including molecular rectifiers and spintronic devices. The focus is on the use of D-A biradicals to facilitate strong donor-acceptor electronic coupling and ferromagnetic exchange interactions. The primary goals are to: (1) understand excited state contributions to the electronic structure of donor-acceptor biradicals, (2) determine the magnitude of Hab as a function of the bridge fragment, and evaluate the potential of D-A biradicals as key components in PET, molecular electron transport, and molecular recification systems, and (3) probe the degree of valence delocalization in high-spin, mixed-valent, valence tautomeric metalloorganic systems. These systems possess mixed-valent ligands, display intervalent ligand-to-ligand charge transfer transitions, and will provide a fundamental understanding of highly efficient, long-range electron transfer phenomena in metallo-organic conduits. The goals and objectives of this proposal will contribute to a more detailed understanding of complex D-A bonding interactions, which should aid in the design of multifunctional supramolecular systems that may function as vital components in magnetic, photoactive, conducting, electroactive, switchable, and spintronic devices. UNM represents a wide cross-section of cultures and backgrounds, with minority enrollment representing 49.3% of the student body. The Inorganic Cluster at UNM has recruited and retained a proportionately high degree of minority and under-represented students. The combination of spectroscopy, magnetism, synthesis, and theory provide a fertile learning and training experience for undergraduates, graduates, and postdoctorals. Interactions with Los Alamos (LANL) enhances the learning and training potential by exposing students to specialized facilities and an alternative research environment.